[QE-users] Atomic code: writing the l-dependent pseudopotentials

[Davide Ceresoli]

You can try with these three lines lines:
   do n=1,grid%mesh
      write(99,'(5e18.8)') grid%r(n),((vnl(n,l,1)+vpsloc(n)),l=0,lmax)
   end do
right after variables declaration in atomic/src/descreening.f90

HTH.
D.



On 2/7/21 10:48 PM, Mahmoud Payami Shabestari wrote:
> Dear All,
> To make more specific my question in my previous post to the list, the question 
> is posed in a clearer way:
> According to the paper *K. Laasonen et al, PRB47 (16), 10142(1993) *, the USPP 
> is fully determined by the quantities: V_{loc}^{ion}(r), D_{nm}^{(0)}, 
> Q_{nm}(r), and beta_n(r).
> I would like to study HARDNESS vs SOFTNESS of the generated pseudopots with LD1 
> code. The files potentially accessible are available by specifying *file_chi, 
> file_beta, file_qvan, file_screen*.
> Unfortunately, I do not know how to use the written files to extract the needed 
> information.
> Any comments is highly appreciated.
> Best regards,
> Mahmoud Payami
> AEOI, Tehran, Iran